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CONTRIBUTING.rst

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Contribution Guide

Project Goal

Provide robust density functional theory workflows for calculating thermodynamic properties in temperature and composition space.

How to Contribute

  1. Clone the repository to your local machine
  2. Create a new branch for your addition or changes (git checkout -b mybranchname)
  3. Write code or make changes and commit them to your branch
  4. Push your branch to the repository (git push origin mybranchname)
  5. Submit a pull request

After you submit a merge request, other members of the group are able to review your changes and give feedback. Someone with a rank of Master or higher in the project can merge your commits into the master branch.

Style Guidelines

In general, code style should follow PEP8 and PEP20. Specifics are summarized below:

  • Code should be indented using spaces, not tabs. One indentation = 4 spaces
  • Lines longer than 100 should be manually wrapped, but prefer readability
  • Minimize blank lines: 2 around top level classes functions, 1 in nested functions
  • Workflows, Fireworks, and Firetasks should follow the same naming scheme as in atomate
  • Include docstrings for classes and functions (see code), add comments where needed
  • Function and variable names should be descriptive (not 'x' or 'xx') and all lowercase_with_underscores
  • Class names should be descriptive CapitalWords